PUBCHEM-ZINC03190899

MMsINC code: MMs03006508

• Type: Neutral
• Formula: C₇H₆BrNO₂
• SMILES: Brc1ccc(cc1N)C(O)=O
• InChI: InChI=1/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)

Potential Energy
Epot(MMFF94)=35.9172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 216.034 g/mol
• logS: -2.16555
• SlogP: 1.7295
• Reactive groups: 0

Topological Properties

• Globularity: 1.4355e-07
• Sterimol/B1: 2.16512
• Sterimol/B2: 2.16688
• Sterimol/B3: 3.07038
• Sterimol/B4: 4.88614
• Sterimol/L: 11.0982

Surface and Volume Properties

• Accessible surface: 337.434
• Positive charged surface: 150.423
• Negative charged surface: 187.011
• Volume: 153.5
• Hydrophobic surface: 194.473
• Hydrophilic surface: 142.961

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1